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COMGENEX-ZINC06874549

 MMsINC code: MMs01221121
Type: Neutral
Formula: C23H29N4O3+
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+](C)C)c1ccccc1
InChI:   InChI=1/C23H28N4O3/c1-27(2)14-13-24-22(28)20(15-17-9-5-3-6-10-17)25-23(29)21-16-19(26-30-21)18-11-7-4-8-12-18/h3-12,20-21H,13-16H2,1-2H3,(H,24,28)(H,25,29)/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -3.99611  SlogP: 0.16777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789932  Sterimol/B1: 3.72816  Sterimol/B2: 4.6735  Sterimol/B3: 5.21047
  Sterimol/B4: 5.75538  Sterimol/L: 19.0605 
 
 Surface and Volume Properties
  Accessible surface: 695.316  Positive charged surface: 485.078  Negative charged surface: 210.237  Volume: 413.75
  Hydrophobic surface: 531.88  Hydrophilic surface: 163.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01221122
COMGENEX-ZINC06874549